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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_604541_Sc3Ga5Fe1 | Sc3 Ga5 Fe1 | Sc6 Ga10 Fe2 | Amm2 | 38 | 0.000096 | 2025-12-14 12:19:03 | 1,064 | 4.064343 | 5.671818 | 5.422933 | 1.607475 | 0.248886 | 1.358589 | 1.607475 | -45.925336 | 2.317496 | 2.5981 | 2.482236 | -47.361118 | 0.010002 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.041812953640911, -0.0003323724288466, -0.0003514901368154], [0.0007081942289302, 5.927339099853909, -3.1474618523470146], [0.0006060328557578, -0.0073942242379642, 6.300726440047512]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.133025805443428, -0.0005362150643527399, -0.0003576551893619375], [0.00042605793147706196, 5.951718122751563, -3.1788515338574057], [0.000616731296964739, -0.005012551939715658, 6.368092151544236]], "pbc": [true, true... | 2.465944 | 2.5981 | [
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0.03561973065605... | 6 | 6 | 0.420442 | 1.450971 | 0.364574 | 1.406558 | mattergen | mattergen_base |
mtgn_1381702_Rb4Hg1Au1O1 | Rb4 Hg1 Au1 O1 | Rb8 Hg2 Au2 O2 | Cm | 8 | 0.000505 | 2025-12-14 10:02:17 | 1,064 | 2.470446 | 2.21708 | 2.032239 | 0.253366 | 0.184841 | 0.438207 | 0.438207 | -15.746787 | 0.281427 | 0.990627 | 0.591687 | -16.286911 | 0.029424 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.068991883477834, 0.0094900282027651, -0.9743919413170633], [-0.5717800057814791, 6.741795135791792, -2.5752721076836873], [0.1427493772209315, -0.1113733191902928, 9.565624520210807]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.396152360290831, -0.007272491087143838, -1.052073826190915], [-0.5163990689103067, 6.750084513804003, -2.243659469553489], [-0.10976745759052862, 0.21262333235389141, 9.23488063972864]], "pbc": [true, true, true], "a"... | 0.621247 | 0.990627 | [
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-0.07... | 6 | 6 | 0.357583 | 1.457642 | 0.336118 | 1.408026 | mattergen | mattergen_base |
mtgn_767240_V4Sn1 | V4 Sn1 | V8 Sn2 | I4/m | 87 | 0.000674 | 2025-12-14 04:21:15 | 1,064 | 5.075596 | 5.396004 | 5.413841 | 0.320408 | 0.017837 | 0.338245 | 0.338245 | -39.686369 | 3.217169 | 3.2578 | 3.294491 | -40.612999 | 0.008976 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9658916794009493, 0.0031421038817285, 0.9757324109779923], [1.4810993772822114, 4.777640126270426, 0.4876130399343105], [-0.0082380328667862, 2.64405319728e-05, 5.02750883110191]], "pbc": [true, true, true], "a": 3.12... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0640825813957187, 0.00225798005147067, 1.0075403850934481], [1.5278120290473782, 4.821890810335685, 0.5061151971587518], [0.027693106826279904, 0.0027792287298590485, 5.081236025699966]], "pbc": [true, true, true], "a... | 3.256487 | 3.294491 | [
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0.04211... | 6 | 6 | 0.547549 | 3.816617 | 0.519316 | 3.582337 | mattergen | mattergen_base |
mtgn_3274549_Sr1Zn1Cu1Ni1 | Sr1 Zn1 Cu1 Ni1 | Sr3 Zn3 Cu3 Ni3 | R3m | 160 | -0.000649 | 2025-12-14 03:21:35 | 1,064 | 2.818551 | 2.836731 | 2.736674 | 0.01818 | 0.100057 | 0.081877 | 0.100057 | -12.667662 | 2.97653 | 2.888554 | 2.590846 | -13.558754 | 0.006343 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.196446617609536, -0.0085748683747252, -0.0004501162499391], [-2.0915891096588477, 3.300024288911758, -1.5385382719089276], [0.0009670187179417, -0.0391559355517837, 5.6900962552145415]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.235680612651083, -0.008738072108667142, -0.00030145352336181296], [-2.111262856643651, 3.3313377398861834, -1.545063959463131], [0.001204305520025731, -0.029071167233059626, 5.736353830403142]], "pbc": [true, true, tr... | 2.818643 | 2.97653 | [
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... | 6 | 6 | 0.350925 | 1.884382 | 0.352462 | 1.889429 | mattergen | mattergen_base |
mtgn_2944624_Cs3In2Bi4 | Cs3 In2 Bi4 | Cs6 In4 Bi8 | C2/m | 12 | -0.00002 | 2025-12-14 02:03:17 | 1,064 | 4.435924 | 3.265658 | 4.065224 | 1.170265 | 0.799566 | 0.3707 | 1.170265 | -25.884447 | 1.032772 | 0.882226 | 0.872092 | -26.312002 | 0.036 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.953314965406814, -0.0027020935788995, 1.128492338790342], [1.7521125119525849, 6.928695533107871, 3.7788615126142813], [0.0295931233760872, 0.2007545023705619, 11.32156769869253]], "pbc": [true, true, true], "a": 5.08... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.014852611215204, -0.004054898112607969, 1.1417305429782079], [1.8516886806795827, 7.019893988737108, 3.476343682386907], [0.04612839565851975, -0.31575255435270755, 11.379731876761722]], "pbc": [true, true, true], "a"... | 0.92903 | 1.032772 | [
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-0.105668288... | 6 | 6 | 0.99161 | 1.072644 | 0.882331 | 1.004708 | mattergen | mattergen_base |
mtgn_3516752_Rb1Ba1Ga1F6 | Rb1 Ba1 Ga1 F6 | Rb1 Ba1 Ga1 F6 | P3m1 | 156 | 0.000343 | 2025-12-14 12:35:24 | 1,064 | 1.577815 | 1.592451 | 1.592483 | 0.014636 | 0.000031 | 0.014667 | 0.014667 | -44.913615 | 0.000729 | 0.000754 | 0.000754 | -45.402977 | 0.007081 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.682528457559036, -0.0087248122120571, 0.0027575642485341], [0.0126161466969291, 5.037647061629172, -2.899549879705987], [-0.0023205444117937, -0.0072772037583408, 5.813057639718519]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.721934477442716, -0.010795886436326972, 0.0036701508202054947], [0.00997085264683477, 5.057871293148632, -2.911146641723375], [-0.001215406922093259, -0.007403975016553638, 5.836140392641762]], "pbc": [true, true, tru... | 0.000745 | 0.000754 | [
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... | 9 | 9 | 0.007178 | -0.015274 | 0.006346 | -0.015201 | mattergen | mattergen_base |
mtgn_771288_Mn1Nb2S4 | Mn1 Nb2 S4 | Mn2 Nb4 S8 | C2/m | 12 | 0.010582 | 2025-12-14 09:13:55 | 1,064 | 3.528233 | 4.076998 | 4.153681 | 0.548765 | 0.076683 | 0.625448 | 0.625448 | -52.709533 | 1.817369 | 0.914558 | 1.532568 | -52.447891 | 0.013563 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.28037828471608, -0.000613715659875, -0.8382605180273439], [-0.6992167827957554, 5.307876921986317, -2.742279223038799], [0.0053169571749957, -0.0276771985419973, 6.861620895980628]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2950694983546343, -0.0008223959004640431, -0.8419593273506774], [-0.7078910599352498, 5.349032989826486, -2.774805368096512], [0.047959078603297546, 0.036700953345400245, 7.058464970610465]], "pbc": [true, true, true]... | 1.421498 | 1.817369 | [
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0.095432... | 6 | 6 | 0.615384 | 0.347128 | 0.628212 | 0.37137 | mattergen | mattergen_base |
mtgn_3434184_Rb2Be1Al1Cu1O4 | Rb2 Be1 Al1 Cu1 O4 | Rb4 Be2 Al2 Cu2 O8 | C2 | 5 | null | 2025-12-14 12:57:56 | 1,064 | 1.810029 | 1.815216 | 1.811052 | 0.005186 | 0.004164 | 0.001022 | 0.005186 | -50.565115 | 0.002541 | 0.002782 | 0.002844 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.360895929296775, -0.0326088522208152, 1.9065215098688386], [-0.5984901251022993, 4.36574202493573, 1.7530769378760436], [0.0888409281721553, 0.0236521438022769, 6.376190582499584]], "pbc": [true, true, true], "a": 5.6... | null | 0.002722 | 0.002844 | null | [
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mtgn_3313319_Cs1N6 | Cs1 N6 | Cs3 N18 | R-3m | 166 | null | 2025-12-14 11:32:03 | 1,064 | 1.486442 | 1.47219 | 1.500266 | 0.014251 | 0.028076 | 0.013825 | 0.028076 | -51.452807 | 0.21168 | 0.228571 | 0.229126 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.270459794193484, 0.0035743906366458, 0.3972326071099187], [0.3603169638477403, 5.289534013345938, 0.3902980873402385], [-0.0041192171338197, -0.0025392330501131, 5.306551463133394]], "pbc": [true, true, true], "a": 5.... | null | 0.223126 | 0.229126 | null | [
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mtgn_3174658_Rb2Co1Cl6 | Rb2 Co1 Cl6 | Rb2 Co1 Cl6 | P-3m1 | 164 | 0.001824 | 2025-12-14 10:30:49 | 1,064 | 2.134337 | 2.342352 | 2.342716 | 0.208015 | 0.000364 | 0.208379 | 0.208379 | -29.998097 | 0.151312 | 0.231114 | 0.230907 | -30.351076 | 0.020091 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.828806163130692, -0.0041251712728598, 0.00994181656396], [0.0062464096084355, 5.98436741807272, -3.4597214626736523], [-0.0042369296954537, 0.0041753196696325, 6.913684336067022]], "pbc": [true, true, true], "a": 5.82... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.027906891699435, -0.003923976091240624, 0.011614482470043971], [0.005696722789439837, 5.997111627002115, -3.4670260391922927], [-0.0024141926516556707, 0.003426287628356898, 6.926973078600783]], "pbc": [true, true, tr... | 0.204444 | 0.231114 | [
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-0.03... | 6 | 6 | 0.178139 | 0.070489 | 0.189299 | 0.075251 | mattergen | mattergen_base |
mtgn_675737_Li3Mg4Cd2 | Li3 Mg4 Cd2 | Li3 Mg4 Cd2 | P3m1 | 156 | 0.000194 | 2025-12-14 09:21:28 | 1,064 | 5.714327 | 5.713454 | 2.563091 | 0.000873 | 3.150364 | 3.151237 | 3.151237 | -14.628832 | 2.583086 | 2.581774 | 1.616271 | -15.175988 | 0.005378 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.790998038200972, -0.011291820831507, 0.0063677242634421], [-2.387069853243807, 4.154418293662334, -0.0006073209007761], [-0.0133609249162593, -0.0046686146478626, 8.694573287018471]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.836854617709448, -0.006553923483512292, 0.013538227454963756], [-2.4057127786535424, 4.19266117636838, -0.005559413623199373], [-0.0008713360003616652, -0.007732231042842262, 8.902244387626215]], "pbc": [true, true, t... | 2.260377 | 2.583086 | [
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mtgn_3533771_Hg1Ir1O2 | Hg1 Ir1 O2 | Hg3 Ir3 O6 | R3m | 160 | null | 2025-12-14 02:50:13 | 1,064 | 2.919445 | 2.901542 | 2.648132 | 0.017903 | 0.25341 | 0.271312 | 0.271312 | -20.613967 | 1.46658 | 1.437236 | 0.797562 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0840261969311205, -0.0034163699118783, 0.6296793534123751], [1.482480308174619, 2.705608221163161, 0.6253254126000266], [0.1095399382347634, 0.0654185938385193, 7.377174447761073]], "pbc": [true, true, true], "a": 3.1... | null | 1.233793 | 1.46658 | null | [
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0.060018383... | null | 6 | null | null | 1.272107 | 0.11424 | mattergen | mattergen_base |
mtgn_610915_Al1Tl1Ge1S4 | Al1 Tl1 Ge1 S4 | Al2 Tl2 Ge2 S8 | I222 | 23 | -0.002166 | 2025-12-14 11:44:23 | 1,064 | 2.333317 | 2.368579 | 2.338113 | 0.035262 | 0.030467 | 0.004795 | 0.035262 | -31.715102 | 0.008379 | 0.008254 | 0.008404 | -31.854971 | 0.00733 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.414365377819858, -0.1011295371824491, -1.3297643326611517], [-4.1911897757038785, 4.840773693305267, -1.3587628699746204], [0.0345428587060812, 0.056265338874836, 6.557436080534871]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.325220437501938, -0.05053799575541802, -1.3608061240798972], [-4.085456120284813, 4.819692697156848, -1.34382899880555], [-0.014641773914801075, 0.011765442451699215, 6.4767485863642795]], "pbc": [true, true, true], "... | 0.008346 | 0.008404 | [
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0.01... | 6 | 6 | 0.051378 | 0.054199 | 0.053221 | 0.052767 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3369412_Ta1V2S4 | Ta1 V2 S4 | Ta1 V2 S4 | P2/m | 10 | null | 2025-12-14 09:15:43 | 1,064 | 3.588095 | 3.814255 | 3.594554 | 0.22616 | 0.219701 | 0.006459 | 0.22616 | -52.483728 | 3.6262 | 3.35886 | 3.679663 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2565999633365372, 0.0013103911892826, 0.0003444364132523], [-0.0020970171416796, 5.668337123861524, -0.1427905691921748], [-0.0004290532294376, -0.0074037704893195, 5.964807218259508]], "pbc": [true, true, true], "a":... | null | 3.554908 | 3.679663 | null | [
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0.07249368888... | null | 6 | null | null | 0.529959 | 0.954817 | mattergen | mattergen_base |
mtgn_3038124_Li2Ce1Ge2 | Li2 Ce1 Ge2 | Li4 Ce2 Ge4 | I4/mmm | 139 | 0.000002 | 2025-12-14 04:01:25 | 1,064 | 4.524164 | 4.467348 | 4.140696 | 0.056816 | 0.326652 | 0.383468 | 0.383468 | -21.430734 | 2.386894 | 2.431543 | 3.097752 | -21.644178 | 0.001371 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.892799979054682, -0.0060485178585654, -1.3332027051283128], [-0.4544396268259601, 3.8660404617871933, -1.330702080125127], [-0.0082404068690656, -0.0121834814214677, 6.3180865121925125]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.91200689748782, -0.005345143836934455, -1.3391382707340838], [-0.4564091522271353, 3.8845961475732254, -1.3379543387215667], [-0.0036521735249672666, -0.009225987630613632, 6.359713960449274]], "pbc": [true, true, tru... | 2.63873 | 3.097752 | [
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0.04287848... | 6 | 6 | 0.426934 | 1.611277 | 0.418254 | 1.593946 | mattergen | mattergen_base |
mtgn_3616017_Tl1Zn1H6Ir1 | Tl1 Zn1 H6 Ir1 | Tl1 Zn1 H6 Ir1 | P312 | 149 | 0.00449 | 2025-12-14 10:23:38 | 1,064 | 2.592889 | 2.59285 | 2.626667 | 0.000039 | 0.033817 | 0.033778 | 0.033817 | -32.802646 | 0.013094 | 0.013094 | 0.013325 | -32.789539 | 0.023912 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.586150382528834, 0.001855941987701, 0.0044031877308858], [-2.2950832537329724, 3.9712447138974967, -8.40097016931e-05], [-0.0059827834716217, -0.004457484919004, 5.995037191991192]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5960721034282965, 0.001755083817373944, 0.004471635143352749], [-2.300139420534422, 3.9812701910296715, -0.0005270453340670446], [-0.006459028902019676, -0.005350520976854959, 6.57146661634409]], "pbc": [true, true, t... | 0.013171 | 0.013325 | [
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mtgn_3448807_Ce3Cd1C1 | Ce3 Cd1 C1 | Ce3 Cd1 C1 | Pm-3m | 221 | 0.000004 | 2025-12-14 03:44:08 | 1,064 | 4.53882 | 4.539795 | 4.539509 | 0.000975 | 0.000286 | 0.00069 | 0.000975 | -28.535376 | 4.428971 | 4.429903 | 4.429565 | -28.75651 | 0.000167 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.914836214655713, -0.0054725677997948, 0.0086544603664858], [0.0078101378127267, 4.915299174993168, 0.0063785812229009], [-0.0057379288196615, -0.0047633824947729, 4.915073352326608]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.987262776535641, -0.0018234798604878494, 0.01263376999729603], [0.011655179281463816, 4.988652538810774, 0.009791836684217622], [-0.0019728467564143768, -0.0015273934076527379, 4.9886944874515144]], "pbc": [true, true... | 4.429479 | 4.429903 | [
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0.0819146... | 6 | 6 | 0.718116 | 3.365837 | 0.630953 | 3.200546 | mattergen | mattergen_base |
mtgn_2856268_Hf3Ti3Si1Sn2 | Hf3 Ti3 Si1 Sn2 | Hf3 Ti3 Si1 Sn2 | P-62m | 189 | -0.000543 | 2025-12-14 04:59:36 | 1,064 | 4.979626 | 5.009078 | 5.009928 | 0.029452 | 0.00085 | 0.030302 | 0.030302 | -70.873655 | 1.812947 | 3.740329 | 3.739984 | -71.496124 | 0.004343 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.774669171503904, -0.0069950774714152, 0.0034615488778058], [0.0151711387940567, 6.244296004647821, -3.583293183284421], [-0.0061383922527708, -0.0198911715166675, 7.198884014611046]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8043716980368005, -0.007333191537169467, 0.0032159404721173583], [0.015250002587984252, 6.364109841304851, -3.6511229951287585], [-0.0067757283559914065, -0.016749592837074657, 7.341292312718544]], "pbc": [true, true,... | 3.097753 | 3.740329 | [
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mtgn_3282967_Tl2Hg1F6 | Tl2 Hg1 F6 | Tl2 Hg1 F6 | P312 | 149 | 0.000784 | 2025-12-14 10:02:49 | 1,064 | 1.81995 | 1.836564 | 1.836918 | 0.016615 | 0.000354 | 0.016969 | 0.016969 | -30.762013 | 0.010797 | 0.008304 | 0.008329 | -31.693569 | 0.013064 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.6832276509331425, -0.0145544171915617, 0.0076022473696992], [0.0075720410074939, 5.383064410617207, -3.114181724094173], [-0.0103679657070288, -0.0014782812915041, 6.216389943438512]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.735210777927233, -0.010870349204872775, 0.007105585821485282], [0.01121798324664288, 5.316432654136663, -3.0764707742788], [-0.010913263739283698, -0.0007389837919442024, 6.142371242398545]], "pbc": [true, true, true]... | 0.009143 | 0.010797 | [
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mtgn_779633_Ce2Ir1Br2 | Ce2 Ir1 Br2 | Ce6 Ir3 Br6 | R-3m | 166 | -0.000513 | 2025-12-14 05:00:53 | 1,064 | 2.930826 | 2.85982 | 2.751681 | 0.071006 | 0.108139 | 0.179145 | 0.179145 | -30.494138 | 2.639989 | 2.605181 | 0.62996 | -30.709431 | 0.074092 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0216330069390915, -0.0007824506016298, 0.0043445163659139], [-2.0089876562653024, 3.4023729427343157, -0.7459616171379638], [-0.0034252002244141, -0.0590402016920812, 10.475337045321274]], "pbc": [true, true, true], "... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.117878711390236, -0.00020947394669112583, 0.004266479529321643], [-2.0565354772765327, 3.4781007889440296, -0.762636176471158], [-0.005296440265917052, 0.08515816067152078, 11.379509787623606]], "pbc": [true, true, tr... | 1.958377 | 2.639989 | [
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0.0234519049... | 6 | 6 | 0.462128 | 0.436318 | 0.43306 | 0.497069 | mattergen | mattergen_base |
mtgn_3551958_Ca1Sb1I1O2 | Ca1 Sb1 I1 O2 | Ca2 Sb2 I2 O4 | I4mm | 107 | 0.007262 | 2025-12-14 04:04:55 | 1,064 | 2.61816 | 2.615905 | 2.441325 | 0.002255 | 0.174581 | 0.176835 | 0.176835 | -26.602879 | 0.016214 | 0.01617 | 0.012923 | -26.69717 | 0.006084 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.761842426482076, 0.001170538060701, -1.034532335499558], [-0.2861230844558788, 3.751245480863471, -1.0359726235073456], [-0.0228561863081754, -0.0176047869604741, 7.290545969989921]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.762977928256419, 0.001086210002315849, -1.035056037657838], [-0.28705126439465023, 3.752228038421426, -1.0392527875835063], [0.027945513791027273, 0.03202957088357143, 7.479105276946828]], "pbc": [true, true, true], "... | 0.015102 | 0.016214 | [
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0.008866... | 0 | 0 | 0.027208 | 0.041889 | 0.03026 | 0.057837 | mattergen | mattergen_base |
mtgn_571550_Sn1Hg2Te4 | Sn1 Hg2 Te4 | Sn1 Hg2 Te4 | P-42m | 111 | 0.00346 | 2025-12-14 09:30:00 | 1,064 | 3.950235 | 3.753221 | 3.744424 | 0.197014 | 0.008797 | 0.205811 | 0.205811 | -17.677511 | 0.820825 | 1.192882 | 1.199837 | -18.142654 | 0.021797 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.075512541896169, -0.00029508961741, 0.0044923449198892], [0.0027278650140935, 6.3738189434450065, -0.0001799709100485], [9.90873420862e-05, 0.0042516166507998, 6.369106134426517]], "pbc": [true, true, true], "a": 6.07... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.237201720906854, -0.0013801335994001, 0.002785502391033964], [0.0016258550183723122, 6.517352735930281, -0.00022353284208915004], [-0.0018307947891229787, 0.004310605179999451, 6.517945449366067]], "pbc": [true, true,... | 1.071181 | 1.199837 | [
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0.08124813... | 1 | 1 | 0.439561 | 1.122723 | 0.469483 | 1.437893 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_2854678_As1Pd1Pb1O6 | As1 Pd1 Pb1 O6 | As1 Pd1 Pb1 O6 | P312 | 149 | null | 2025-12-14 02:58:17 | 1,064 | 3.159922 | 3.159931 | 3.007418 | 0.00001 | 0.152514 | 0.152504 | 0.152514 | -51.199071 | 0.424742 | 0.42493 | 0.40726 | -51.217018 | 0.013468 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.113197828446913, 0.0017977643219938, 0.0024541186693295], [-2.5590632472827357, 4.427276033744064, 0.0001763324778549], [-0.0020226821045257, -0.0016937497444665, 4.96478391894437]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1675654515652525, 0.0019479743255919014, 0.0021618899837320014], [-2.586159473936085, 4.474486767979628, -0.0005368208220591996], [-0.002362340162450841, -0.0027059356468219055, 5.032514759942223]], "pbc": [true, true... | 0.418977 | 0.42493 | [
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-0.064706... | 0 | 0 | 0.207806 | 0.237817 | 0.208272 | 0.228563 | mattergen | mattergen_base |
mtgn_2924679_Sn1Rh2S4 | Sn1 Rh2 S4 | Sn2 Rh4 S8 | C2/m | 12 | 0.002457 | 2025-12-14 09:50:36 | 1,064 | 5.50478 | 5.226608 | 4.286356 | 0.278172 | 0.940252 | 1.218424 | 1.218424 | -37.733081 | 1.477498 | 1.335264 | 2.235407 | -38.269943 | 0.00305 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4926239932103784, 0.0007843543926307, -0.9150832695865045], [-0.6777180792078181, 5.573827786391925, -2.5795935777570222], [0.0460313057977613, -0.038363166754153, 7.294682478767511]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5289065060195743, 0.0010866489699303413, -0.9247313687498698], [-0.6832401325433458, 5.577255722241761, -2.60285287567558], [0.046856497945094534, -0.032588973610136955, 7.372939296033641]], "pbc": [true, true, true],... | 1.682723 | 2.235407 | [
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0.1156493... | 6 | 6 | 0.976624 | 0.26647 | 0.982762 | 0.277371 | mattergen | mattergen_base |
mtgn_3454628_Li1Cd4Au2 | Li1 Cd4 Au2 | Li2 Cd8 Au4 | C2/m | 12 | 0.000009 | 2025-12-14 08:21:35 | 1,064 | 2.49135 | 2.591912 | 3.611556 | 0.100562 | 1.019645 | 1.120206 | 1.120206 | -13.119936 | 2.580509 | 3.632782 | 2.729641 | -13.941833 | 0.060045 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.573206284213055, 0.0135323142212409, -1.3347143512296444], [-2.4691698838759066, 4.070713107849881, -0.002741286819599], [-0.0846438065783011, -0.0632905177100881, 7.551726466853848]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5356909344394545, -0.0008681836362071963, -1.3753874900498613], [-2.4601362912415934, 4.060607867164659, 0.0038355915818517154], [-0.008386191570463603, -0.005450338311515827, 8.062451106757766]], "pbc": [true, true, ... | 2.980977 | 3.632782 | [
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mtgn_2845788_Tl1Pt1Rh1O6 | Tl1 Pt1 Rh1 O6 | Tl1 Pt1 Rh1 O6 | P312 | 149 | 0.011691 | 2025-12-14 02:15:23 | 1,064 | 2.519533 | 2.757105 | 2.757281 | 0.237572 | 0.000176 | 0.237748 | 0.237748 | -50.524335 | 2.23724 | 1.832955 | 1.832893 | -50.661049 | 0.006714 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.755919650367014, -0.0030108717858476, 0.0011900557088801], [0.0032842026441346, 4.58101843376152, -2.648143514197847], [-0.0012059551619296, 0.002651946906361, 5.291433776733324]], "pbc": [true, true, true], "a": 4.75... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.714877427976975, -0.003363189813333496, 0.00119566338869566], [0.0029370702958450763, 4.611962971020305, -2.666253611779164], [-0.0011984618685173221, 0.002238346772005477, 5.3268740690758865]], "pbc": [true, true, tr... | 1.967696 | 2.23724 | [
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-0.03222... | 6 | 6 | 0.343228 | 0.047621 | 0.336169 | 0.033269 | mattergen | mattergen_base |
mtgn_1297041_Li2H3Pd4 | Li2 H3 Pd4 | Li4 H6 Pd8 | C2/m | 12 | -0.001966 | 2025-12-14 08:56:41 | 1,064 | 3.873129 | 4.724934 | 4.971442 | 0.851804 | 0.246508 | 1.098313 | 1.098313 | -37.836739 | 2.213352 | 3.360714 | 3.270922 | -37.789856 | 0.013827 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.908774907141586, -0.0012145682323813, 0.0008635501489837], [-1.963880203944242, 4.159540210629245, -1.5751315354175615], [0.0093957083951686, 0.1861182817882318, 5.569291262935201]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.014923400406143, 0.002526166731676477, -0.0029968620168570157], [-2.0116371618064033, 4.1963604155802265, -1.626200393580336], [0.004266832218408723, 0.1671617909783137, 5.700423817160759]], "pbc": [true, true, true],... | 2.94833 | 3.360714 | [
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-0.0193... | 6 | 6 | 0.5988 | 0.515292 | 0.585746 | 0.503917 | mattergen | mattergen_base |
mtgn_2945152_Tl2Mo1Cl6 | Tl2 Mo1 Cl6 | Tl2 Mo1 Cl6 | P-3m1 | 164 | 0.001308 | 2025-12-14 07:27:03 | 1,064 | 2.113925 | 2.24124 | 2.241464 | 0.127315 | 0.000223 | 0.127538 | 0.127538 | -34.987886 | 0.04099 | 0.030943 | 0.030962 | -35.325195 | 0.0564 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.863302352737484, -0.0040081359635099, -0.0023597196891217], [0.004456102723769, 6.135143367046865, -3.5423352154955703], [0.0035551898269712, 8.0296948206e-06, 7.084315030303935]], "pbc": [true, true, true], "a": 5.86... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.184072217150786, -0.002742709213662704, -0.0025877280502693495], [0.0061556739891543465, 6.114460392453603, -3.531167864447381], [0.003543143936467592, -0.0002496871498692176, 7.061533126321999]], "pbc": [true, true, ... | 0.034298 | 0.04099 | [
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0.0016... | 6 | 6 | 0.112445 | 0.000091 | 0.100381 | 0.006088 | mattergen | mattergen_base |
mtgn_1310445_K1Tl1Ir1F6 | K1 Tl1 Ir1 F6 | K1 Tl1 Ir1 F6 | P3m1 | 156 | 0.000338 | 2025-12-14 02:38:12 | 1,064 | 1.784279 | 1.791224 | 1.791224 | 0.006945 | 0 | 0.006946 | 0.006946 | -40.491333 | 0.015833 | 0.024146 | 0.024173 | -41.15609 | 0.010121 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7264327159942825, -0.0022170205433016, 0.0055331384224265], [0.00142189701995, 5.140754380744829, 2.962782444371438], [-0.0024833290439438, 0.0036440130446303, 5.932322812530266]], "pbc": [true, true, true], "a": 4.72... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.854039708074494, -0.001933633124682809, 0.006181220532402629], [0.0021809181891460187, 5.176286561261111, 2.9849564921486205], [-0.0018181672740918773, 0.0032644751624162313, 5.977421542890649]], "pbc": [true, true, t... | 0.021384 | 0.024173 | [
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mtgn_607298_Rb1Ru2S2 | Rb1 Ru2 S2 | Rb2 Ru4 S4 | I4/mmm | 139 | 0.004312 | 2025-12-14 04:33:17 | 1,064 | 4.496454 | 4.475696 | 3.42716 | 0.020758 | 1.048536 | 1.069295 | 1.069295 | -30.501055 | 0.838094 | 0.823257 | 0.470025 | -30.46179 | 0.003843 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7757783591779552, 0.0001067086189082, -1.0970353765205632], [-0.3189215153421603, 3.761137276868869, -1.0973378282807889], [0.0249174161588289, 0.0317967745966793, 7.14542211423059]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8187055506162317, -0.00024181916847518053, -1.1106804081934079], [-0.3227755722553427, 3.8065677165092118, -1.1105728777957962], [0.02432592416271746, 0.032031268153954316, 7.231329369992734]], "pbc": [true, true, tru... | 0.710459 | 0.838094 | [
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-0.025459674... | 6 | 6 | 0.804161 | 0.431645 | 0.793862 | 0.402006 | mattergen | mattergen_base |
mtgn_2857003_Ce2Mg1Tl1Co1 | Ce2 Mg1 Tl1 Co1 | Ce2 Mg1 Tl1 Co1 | P4/mmm | 123 | 0.000758 | 2025-12-14 04:15:42 | 1,064 | 4.208761 | 5.117663 | 5.117435 | 0.908903 | 0.000229 | 0.908674 | 0.908903 | -23.578069 | 2.973191 | 3.923822 | 3.924046 | -23.993113 | 0.000313 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.970630244288634, -0.0086938233274069, 0.0112360989643636], [0.0088636397623837, 4.944865385321759, 0.0120376458979697], [-0.0105239461419998, -0.0083954959740583, 4.9444785490061545]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0857230073656154, -0.007724914564466196, 0.01277025837653673], [0.010148928433063828, 5.009790675658027, 0.01334328391842166], [-0.009386782027406997, -0.007362514958898417, 5.009199802974961]], "pbc": [true, true, tr... | 3.60702 | 3.924046 | [
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-0.00867347790... | 6 | 6 | 0.650354 | 1.970693 | 0.714071 | 1.871259 | mattergen | mattergen_base |
mtgn_791855_Sr1Tl1Ir1O6 | Sr1 Tl1 Ir1 O6 | Sr1 Tl1 Ir1 O6 | P312 | 149 | 0.007566 | 2025-12-14 10:35:41 | 1,064 | 2.831804 | 1.510949 | 1.509764 | 1.320855 | 0.001185 | 1.322039 | 1.322039 | -52.316433 | 1.571754 | 3.867437 | 3.866431 | -52.581558 | 0.017451 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.009804809494947, 0.0021842626390145, -0.000793026233964], [-0.0026238579641004, 4.940328053948219, -2.8509680841801117], [0.0007922848230395, -0.0005404993846496, 5.703624201135696]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.077366475827793, 0.0022589240987812434, -0.0006528730933435225], [-0.0026464159328432775, 4.904301182784181, -2.830618961264904], [0.0009563336243187896, -0.0005400856217897442, 5.6629076438606285]], "pbc": [true, tru... | 3.101874 | 3.867437 | [
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-0.0... | 6 | 6 | 0.523517 | 0.119573 | 0.525205 | 0.160919 | mattergen | mattergen_base |
mtgn_3243825_Rb2Te4Au1 | Rb2 Te4 Au1 | Rb4 Te8 Au2 | C2/m | 12 | -0.000574 | 2025-12-14 10:53:18 | 1,064 | 2.72574 | 2.319443 | 2.636057 | 0.406296 | 0.316614 | 0.089682 | 0.406296 | -20.961993 | 1.012056 | 2.063448 | 2.494654 | -21.637337 | 0.035979 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.965653506754588, 0.0235965058069882, -2.0641249349545525], [-2.745197236763382, 6.912637239491473, 0.4266868764704853], [0.1694379083095893, -0.1900811785622092, 7.3808409754877005]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.777892298059328, -0.08581992327149364, -1.8733723238459685], [-2.9932761588398598, 7.440582947686868, -0.14826690140669227], [0.5946008395402589, -0.6672247895977959, 7.781488399731042]], "pbc": [true, true, true], "a... | 1.856719 | 2.494654 | [
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0.04879... | 6 | 6 | 0.57691 | 0.334577 | 0.80974 | 0.411697 | mattergen | mattergen_base |
mtgn_1292844_Ti1Sn1S2 | Ti1 Sn1 S2 | Ti1 Sn1 S2 | P-6m2 | 187 | 0.005318 | 2025-12-14 02:04:59 | 1,064 | 3.505371 | 3.501796 | 4.178043 | 0.003575 | 0.676247 | 0.672672 | 0.676247 | -23.624106 | 4.209754 | 4.203186 | 1.328361 | -24.034491 | 0.004163 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3531015884717466, 0.0032681976278657, 0.0020002004112206], [-1.6790030164535485, 2.902227837649607, -0.0031539476485773], [-0.0047528825364744, 0.0043538999005826, 8.458391400452653]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3945019674344734, 0.0031409140266321525, 0.0020362787465407935], [-1.6998786947277016, 2.9382833858943074, -0.003387857837631552], [-0.004757732869919318, 0.0038267133970386847, 8.522951823781785]], "pbc": [true, true... | 3.2471 | 4.209754 | [
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0.0359... | 6 | 6 | 0.572745 | 1.048396 | 0.570272 | 1.188673 | mattergen | mattergen_base |
mtgn_3234518_Si1Hg1Pd5 | Si1 Hg1 Pd5 | Si1 Hg1 Pd5 | P4/mmm | 123 | -0.000161 | 2025-12-14 08:48:13 | 1,064 | 5.236079 | 5.233058 | 2.500542 | 0.003022 | 2.732515 | 2.735537 | 2.735537 | -34.368155 | 2.126553 | 2.124427 | 3.482084 | -34.440685 | 0.001632 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9831328422661447, -0.0018189551340251, 0.0068435153620096], [0.0017955520239554, 3.9825879500197594, 0.0045576191206582], [-0.0112554812357772, -0.0072969132993035, 6.887179131597953]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.026211847901006, -0.0025367709351463816, 0.005916405099365929], [0.0011170915887746208, 4.026206910778358, 0.003835466377522696], [-0.01329515562834101, -0.008834291199383008, 7.0735592125726505]], "pbc": [true, true,... | 2.577688 | 3.482084 | [
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-0.0041460... | 6 | 6 | 0.264975 | 0.791467 | 0.301697 | 0.76205 | mattergen | mattergen_base |
mtgn_3643521_K1Tl1Ru1F6 | K1 Tl1 Ru1 F6 | K1 Tl1 Ru1 F6 | P3m1 | 156 | 0.000117 | 2025-12-14 03:03:26 | 1,064 | 1.840343 | 1.831868 | 1.83244 | 0.008475 | 0.000572 | 0.007903 | 0.008475 | -42.222292 | 0.00796 | 0.015503 | 0.015389 | -42.794106 | 0.009492 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.748471076559915, 0.0024087193782239, 0.0022913358749714], [0.0035823649490455, 5.120566047691608, 2.939329781331224], [0.0049397549680648, 0.0110229864674788, 5.904797753214645]], "pbc": [true, true, true], "a": 4.748... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.837499140640992, 0.0018653498163155816, 0.002763534038939259], [0.00335004537707487, 5.166975334647697, 2.9672065555168072], [0.005634924772827879, 0.011019981192827542, 5.9609777130888375]], "pbc": [true, true, true]... | 0.012951 | 0.015503 | [
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mtgn_3285459_Hf6As3 | Hf6 As3 | Hf6 As3 | P-62m | 189 | 0.00118 | 2025-12-14 09:36:46 | 1,064 | 5.776085 | 5.775972 | 5.779111 | 0.000113 | 0.003139 | 0.003026 | 0.003139 | -80.214785 | 2.105648 | 3.262905 | 3.259896 | -80.728401 | 0.009049 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.750272137798735, 0.000194461039497, -0.0004744432142541], [0.0005555124217876, 6.214498625549846, -3.5925728027113926], [-1.6828775783e-05, 0.003091068306712, 7.17870067277567]], "pbc": [true, true, true], "a": 3.7502... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.69356699889569, -7.45163396929093e-05, -0.00022549148049658908], [-0.00011809233596252655, 6.397850542382022, -3.6978665757868283], [0.00045935567659259987, 0.003390066610367021, 7.389458685564714]], "pbc": [true, tru... | 2.87615 | 3.262905 | [
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0.05303754... | 6 | 6 | 0.324023 | 2.981572 | 0.300735 | 2.976034 | mattergen | mattergen_base |
mtgn_3504166_Ce6P2Pt1 | Ce6 P2 Pt1 | Ce6 P2 Pt1 | P-62m | 189 | 0.004367 | 2025-12-14 02:47:09 | 1,064 | 4.206263 | 4.327946 | 4.327347 | 0.121683 | 0.000599 | 0.121084 | 0.121683 | -60.184956 | 4.341514 | 4.610837 | 4.610643 | -60.164665 | 0.012305 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6730623203718427, -0.0001673430302362, -0.0005214924787054], [6.47406198797e-05, 6.9091212442458305, -3.978241389805498], [0.0010656488740511, -0.0090735064459167, 7.9718244037782675]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9008611408715157, -0.00020287290426524023, -0.000658056556173411], [0.00014020409502700905, 6.945774269704481, -4.000565100513919], [0.0008667091953655124, -0.00699693976017808, 8.020247355527808]], "pbc": [true, true... | 4.520998 | 4.610837 | [
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0.1325675712... | 6 | 6 | 0.338182 | 1.826044 | 0.345875 | 1.836635 | mattergen | mattergen_base |
mtgn_3059557_Li2As3Pd4 | Li2 As3 Pd4 | Li4 As6 Pd8 | Amm2 | 38 | 0.002143 | 2025-12-14 04:11:40 | 1,064 | 3.452993 | 5.090536 | 4.574055 | 1.637543 | 0.516481 | 1.121062 | 1.637543 | -43.208445 | 3.121756 | 4.393536 | 4.178765 | -43.126118 | 0.018207 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8230012501931965, -0.0010451348708434, 8.16038630034e-05], [0.0034060836335346, 5.696697810670855, -3.013598764640853], [-0.0021653802703922, 0.0062963067526283, 6.444971675957087]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9017176531183004, -0.001384294527255444, 0.000654131520017707], [0.00253326228469359, 5.754831091583273, -3.049880852422306], [-0.0012390584971368151, 0.001398213875752607, 6.513183290170317]], "pbc": [true, true, tru... | 3.898019 | 4.393536 | [
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0.022705606... | 6 | 6 | 0.739015 | 0.459028 | 0.673548 | 0.449997 | mattergen | mattergen_base |
mtgn_3283159_Ce1Mg6Ga2 | Ce1 Mg6 Ga2 | Ce1 Mg6 Ga2 | P4/mmm | 123 | 0 | 2025-12-14 09:26:00 | 1,064 | 5.911621 | 5.91331 | 4.960468 | 0.001689 | 0.952842 | 0.951153 | 0.952842 | -22.455171 | 4.726538 | 4.724207 | 5.313007 | -23.065346 | 0.003441 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.316713269432227, -0.0005351150495334, -0.000300741260781], [0.0006484981361216, 4.315558814919964, -0.0016471365795188], [0.0008838357022914, 0.003894026556219, 10.485761544463513]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4230635177822, -0.0007284767544576571, -0.0003496773639997143], [0.000484527007166028, 4.422103627050671, -0.0015353126692732985], [0.0007899005161351432, 0.0042262768674732176, 10.423382843568627]], "pbc": [true, tru... | 4.921251 | 5.313007 | [
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mtgn_657748_Cs1Rb1Co1F4 | Cs1 Rb1 Co1 F4 | Cs2 Rb2 Co2 F8 | I4mm | 107 | 0.001892 | 2025-12-14 08:52:53 | 1,064 | 1.643008 | 1.635568 | 1.644164 | 0.007441 | 0.008596 | 0.001155 | 0.008596 | -32.170955 | 0.05636 | 0.050808 | 0.008637 | -31.840605 | 0.00889 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.111173223466607, 0.0002017073482765, -1.1314229716122732], [-0.3169602942271962, 4.089705805367618, -1.137274977941774], [-0.0613035611943585, -0.0810477199620369, 7.7422632445327535]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.124368737625622, 0.00033486280775550117, -1.1416933447190052], [-0.3158941404037454, 4.112567837352751, -1.1405494823268563], [-0.05108442947824245, -0.05681903668077572, 7.850541744551062]], "pbc": [true, true, true]... | 0.038602 | 0.05636 | [
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-0.15... | 6 | 6 | -0.023074 | 0.080267 | -0.021239 | 0.078794 | mattergen | mattergen_base |
mtgn_3056638_Tl1Zn1H2F5 | Tl1 Zn1 H2 F5 | Tl1 Zn1 H2 F5 | P4/m | 83 | null | 2025-12-14 10:32:45 | 1,064 | 1.594147 | 1.581487 | 1.58193 | 0.012659 | 0.000443 | 0.012217 | 0.012659 | -36.35393 | 0.001756 | 0.001549 | 0.001549 | -36.938972 | 0.004244 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9967269485126447, 0.0004055325823086, 0.0023531131513011], [-0.0020617699993899, 5.596738823750232, -0.0327959160344834], [-0.0049976142221332, 0.0202248734501216, 5.602565269409344]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.953004188043137, -0.00033671279533228015, 0.0016161631727111656], [-0.00306103541538218, 5.644942914142972, -0.0393230178960685], [-0.006004857916107072, 0.014157088070666382, 5.652781561061838]], "pbc": [true, true, ... | 0.001618 | 0.001756 | [
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mtgn_770692_K1Co1Ag1Cl4 | K1 Co1 Ag1 Cl4 | K2 Co2 Ag2 Cl8 | I-4 | 82 | 0.002469 | 2025-12-14 11:53:53 | 1,064 | 1.859796 | 1.848712 | 1.840041 | 0.011084 | 0.008671 | 0.019756 | 0.019756 | -24.615536 | 0.040515 | 0.039189 | 0.03807 | -24.893436 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.806510838123824, 0.2822203701076058, -2.9841356544649136], [-3.7216341049635497, 5.338146510485531, -0.5547514743248401], [0.1895337475278804, -0.2767146475955804, 6.518747435859713]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.075679149901623, 0.0043697719689463795, -3.3489142015143103], [-3.9652314087484726, 5.68963324630525, -0.2294464027915502], [-0.00047486286851005966, 0.003565866345265017, 6.929994270811069]], "pbc": [true, true, true... | 0.039258 | 0.040515 | [
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mtgn_3281132_Tl2Ir1Br6 | Tl2 Ir1 Br6 | Tl8 Ir4 Br24 | Fm-3m | 225 | -0.000001 | 2025-12-14 09:56:15 | 1,064 | 2.133465 | 2.133622 | 2.133455 | 0.000157 | 0.000167 | 0.00001 | 0.000167 | -27.993695 | 0.307692 | 0.307318 | 0.307295 | -28.305405 | 0.009603 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.51311872176448, 0.0048322049528123, 3.7693364162357375], [2.1606764339901128, 6.148521294492301, 3.765648059843778], [-0.0072659291051925, 0.0033839917775197, 7.529140621322294]], "pbc": [true, true, true], "a": 7.525... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.404574808704387, 0.005576291339714192, 3.7100025153101037], [2.12537925699659, 6.049709810440431, 3.706484201439786], [-0.00507430427383548, 0.004930035463000645, 7.407044367485966]], "pbc": [true, true, true], "a": 7... | 0.307435 | 0.307692 | [
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0.02090... | 6 | 6 | 0.197975 | 0.046464 | 0.186911 | 0.033244 | mattergen | mattergen_base |
mtgn_3684201_Ce4Sb2As1N2 | Ce4 Sb2 As1 N2 | Ce8 Sb4 As2 N4 | C2/m | 12 | -0.000002 | 2025-12-14 03:57:17 | 1,064 | 4.097549 | 4.076617 | 4.055952 | 0.020932 | 0.020665 | 0.041597 | 0.041597 | -64.741352 | 2.354274 | 2.586581 | 2.316213 | -64.915634 | 0.015343 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8942409534723885, 0.0003509536312121, -1.0303058740891073], [-0.7044867346178169, 6.785240327608424, -2.659481096439257], [0.0149247462243421, 0.0158109280655776, 7.93005344090075]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.914526332738142, 0.0002746177688754536, -1.0357561154546167], [-0.6997379298062288, 6.985284323680957, -2.6411687054916015], [0.013818363443879848, 0.051583610109566226, 7.967534839251228]], "pbc": [true, true, true],... | 2.419023 | 2.586581 | [
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mtgn_3253871_Ta1Hg1S2 | Ta1 Hg1 S2 | Ta3 Hg3 S6 | R3m | 160 | 0.001003 | 2025-12-14 03:30:23 | 1,064 | 2.78346 | 2.738697 | 2.542843 | 0.044762 | 0.195855 | 0.240617 | 0.240617 | -23.387672 | 1.374135 | 1.245337 | 1.267931 | -23.646555 | 0.018126 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2544616444110317, 0.000309658142911, 0.5599766485212647], [1.5806144442500127, 2.8455332922684247, 0.5643789562398404], [0.0941563477641298, 0.0598059767017713, 9.240741697177858]], "pbc": [true, true, true], "a": 3.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.301531513705261, -0.000978912136898237, 0.5679893313853974], [1.602557460350643, 2.8866354082982943, 0.5712201299839473], [0.055933589063703375, 0.03288559936332645, 9.60281531846802]], "pbc": [true, true, true], "a":... | 1.295801 | 1.374135 | [
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0.06220861... | 6 | 6 | 1.907171 | 0.863663 | 1.583705 | 1.009824 | mattergen | mattergen_base |
mtgn_3668096_Ce3Zn3Ge2Os1 | Ce3 Zn3 Ge2 Os1 | Ce3 Zn3 Ge2 Os1 | P-62m | 189 | -0.000333 | 2025-12-14 05:03:26 | 1,064 | 5.327583 | 5.147123 | 5.14475 | 0.18046 | 0.002373 | 0.182833 | 0.182833 | -45.6322 | 2.700896 | 3.776741 | 3.776209 | -46.274578 | 0.016242 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.508750193221579, 0.0066526743261311, -0.0030989637849611], [-0.0109045166767378, 5.804304901593203, -3.3619458079946654], [0.0045248124870221, 0.009523001851152, 6.70740098190665]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.439242091531209, 0.003991663452961157, -0.004219886521525862], [-0.013865319897027646, 6.041358033305753, -3.5018132304997716], [0.002904968455525661, 0.007399257076957576, 6.982121435471888]], "pbc": [true, true, tru... | 3.417949 | 3.776741 | [
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0.03989... | 6 | 6 | 0.552226 | 1.633704 | 0.522186 | 1.445118 | mattergen | mattergen_base |
mtgn_1276048_Tl2Ru1Br6 | Tl2 Ru1 Br6 | Tl8 Ru4 Br24 | Fm-3m | 225 | 0.000843 | 2025-12-14 04:43:31 | 1,064 | 2.674683 | 2.674035 | 2.673119 | 0.000647 | 0.000916 | 0.001563 | 0.001563 | -28.519052 | 0.753211 | 0.755357 | 0.756682 | -28.806438 | 0.011144 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.521858444756904, 0.0003789618629956, 3.760122543968022], [2.1780096554174455, 6.145066962115102, 3.768545007439815], [0.0046400409667019, -0.0034993281317591, 7.52505873381455]], "pbc": [true, true, true], "a": 7.5281... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.4052224042119725, -0.0005520699138513035, 3.693572331168905], [2.137825098592739, 6.034504290195443, 3.702475027488305], [0.0032646281842432135, -0.0035837033475800135, 7.394115342332312]], "pbc": [true, true, true], ... | 0.755083 | 0.756682 | [
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0.0... | 6 | 6 | 0.113749 | 0.023076 | 0.112052 | 0.014867 | mattergen | mattergen_base |
mtgn_3448180_Li2Bi1F6 | Li2 Bi1 F6 | Li2 Bi1 F6 | P-31m | 162 | 0.002667 | 2025-12-14 04:03:18 | 1,064 | 1.774277 | 1.826286 | 1.825793 | 0.052009 | 0.000493 | 0.051516 | 0.052009 | -40.780728 | 0.007693 | 0.011033 | 0.011036 | -41.350182 | 0.006685 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.774326676796487, -0.0014705120883695, -0.0002561703933808], [0.000810025927371, 4.432783079457441, -2.5627648372589986], [9.42821207579e-05, 0.002630692935806, 5.120332325711684]], "pbc": [true, true, true], "a": 4.77... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8110116477700435, -0.0012030406731501943, -0.0003669754670123584], [0.001138276407204968, 4.485436001631859, -2.5923518187767907], [-2.0724349640057612e-05, 0.003669818094258735, 5.181189560087403]], "pbc": [true, tru... | 0.009921 | 0.011036 | [
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mtgn_2860076_Ba2Pt1O4 | Ba2 Pt1 O4 | Ba4 Pt2 O8 | I4/mmm | 139 | 0.002297 | 2025-12-14 08:56:51 | 1,064 | 2.818221 | 2.590296 | 2.581544 | 0.227924 | 0.008753 | 0.236677 | 0.236677 | -42.280974 | 0.298273 | 0.273559 | 0.272337 | -42.299728 | 0.00115 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.131636637746966, 0.0334207215406759, -2.3478457259558745], [-3.0223114399851414, 4.667133709424584, -0.9553877943116229], [0.025817632804766, -0.0312503164513235, 5.642223940525369]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.185012402762725, 0.009375264540849202, -2.389306144889795], [-3.060441792935805, 4.7252696513573555, -0.938268125619649], [0.010116894608844667, -0.008068446743290138, 5.706963300767756]], "pbc": [true, true, true], "... | 0.28139 | 0.298273 | [
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mtgn_3447228_Li3Mg4Ag2 | Li3 Mg4 Ag2 | Li3 Mg4 Ag2 | P-3m1 | 164 | 0.000192 | 2025-12-14 11:54:18 | 1,064 | 1.075402 | 1.077952 | 1.008202 | 0.00255 | 0.06975 | 0.0672 | 0.06975 | -18.902475 | 3.451592 | 3.42441 | 4.752965 | -19.373318 | 0.005407 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.690097919744244, -0.0039559452808598, 0.0040922994810731], [-2.341411627144496, 4.063932857899222, -0.0108163105469415], [-0.0012025240341847, 0.0076887232752486, 8.665484286047889]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.729560247600811, -0.003179335581416383, 0.004060987173315493], [-2.360408113948841, 4.100862205205104, -0.010816470509497161], [-0.0013527270201181198, 0.007934830452974455, 8.7622108671921]], "pbc": [true, true, true... | 3.876322 | 4.752965 | [
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mtgn_3289030_Li2Pt1F6 | Li2 Pt1 F6 | Li2 Pt1 F6 | P-31m | 162 | 0.001711 | 2025-12-14 06:43:39 | 1,064 | 1.833361 | 1.843722 | 1.844021 | 0.010361 | 0.000298 | 0.01066 | 0.01066 | -39.738036 | 0.003682 | 0.003553 | 0.003552 | -40.261459 | 0.007734 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.471223833497447, -0.0004876831878798, -0.0004509936328966], [0.0009227499666155, 4.3019075694099165, -2.485402124691258], [0.0026996816929098, -0.0019721298601755, 4.968272440917148]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.497207146901645, -0.0016150904291259284, -0.0020825368419512785], [0.0007557659336739156, 4.385124055585873, -2.5317103083369212], [0.0009165501152100133, 0.00012229171664603474, 5.0645326604622705]], "pbc": [true, tr... | 0.003595 | 0.003682 | [
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mtgn_3268709_Ce3In2Pt4 | Ce3 In2 Pt4 | Ce6 In4 Pt8 | Amm2 | 38 | null | 2025-12-14 05:49:58 | 1,064 | 4.688067 | 4.319377 | 4.218138 | 0.36869 | 0.101239 | 0.469929 | 0.469929 | -55.809182 | 3.936175 | 3.61522 | 3.747317 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.802755069203986, -0.0002797801863521, 0.0006537083679913], [0.0008157194681158, 6.418433313470519, -3.9049903154093903], [-0.0009527214649202, -0.0067553381377402, 7.822414589585604]], "pbc": [true, true, true], "a": ... | null | 3.766237 | 3.936175 | null | [
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0.0482739320... | null | 6 | null | null | 0.518624 | 2.188576 | mattergen | mattergen_base |
mtgn_3328864_Rb2Ba1Te1O5 | Rb2 Ba1 Te1 O5 | Rb8 Ba4 Te4 O20 | Fmm2 | 42 | 0.004862 | 2025-12-14 12:49:29 | 1,064 | 1.91126 | 1.890136 | 1.868478 | 0.021124 | 0.021658 | 0.042782 | 0.042782 | -46.756611 | 0.003898 | 0.003571 | 0.003238 | -46.879005 | 0.013123 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5207222628566575, -0.0200064831747512, -2.9229706785345666], [-3.672717275055288, 5.227388553618882, -0.564098655020399], [0.0010173950331751, -0.0074474325500011, 6.415291116706936]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.498254663261655, -0.023785899330438082, -2.9146535271786846], [-3.7144517677072053, 5.290032410795134, -0.6632904582093224], [0.055086209715526226, -0.08213266826776339, 6.499725725381005]], "pbc": [true, true, true],... | 0.003569 | 0.003898 | [
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mtgn_3507432_Rb2Hg1F6 | null | null | null | null | 0.000223 | 2025-12-14 01:49:40 | null | null | null | null | null | null | null | null | null | null | null | null | -29.726616 | null | {} | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.924057902652188, -0.0005697028184667516, -0.0007371529771617383], [-0.0002018447138828538, 5.414629378818231, -3.12615498776256], [0.0008034443100834027, -0.0006237633273798315, 6.250176905272981]], "pbc": [true, true... | null | null | [
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... | null | 6 | null | 0.038781 | 0.119623 | null | null | mattergen | mattergen_base |
mtgn_680850_Cs1Rb1H2 | Cs1 Rb1 H2 | Cs3 Rb3 H6 | R-3m | 166 | 0.000445 | 2025-12-14 01:45:38 | 1,064 | 1.797646 | 1.797368 | 1.801204 | 0.000278 | 0.003835 | 0.003557 | 0.003835 | -9.16625 | 0.005702 | 0.005703 | 0.005857 | -9.231607 | 0.000979 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.170786026017986, 0.0003323316156642, 1.2511039007072806], [1.897679324749428, 3.7145524807225234, 1.2494595405660451], [0.0017014760600328, 0.0038113819386141, 7.571852699153702]], "pbc": [true, true, true], "a": 4.35... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.245114039124488, 0.00021659902029718873, 1.273410114046554], [1.9314663807289743, 3.7814833867102347, 1.2714806826737888], [0.002533648821830377, 0.0038483785644166943, 7.704179420710541]], "pbc": [true, true, true], ... | 0.005754 | 0.005857 | [
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mtgn_582958_Hg3Te2I2 | Hg3 Te2 I2 | Hg6 Te4 I4 | Cmm2 | 35 | 0.002099 | 2025-12-14 12:06:34 | 1,064 | 3.477671 | 3.089006 | 3.487856 | 0.388665 | 0.39885 | 0.010185 | 0.39885 | -11.362094 | 0.290856 | 0.346924 | 0.299396 | -11.784017 | 0.034905 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.414508492348817, 0.0038395799989906, 0.0036375476691673], [0.0006460199866158, 6.327319259464831, -0.0125135799533988], [-0.0824799387188269, 0.0114820615524331, 6.4211622473465715]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.488276898146637, 0.008499330374716951, 0.15528944877397297], [0.004671828112516938, 6.828293338331862, -0.02173561392145041], [0.06820933487032074, 0.002998182011605384, 6.481122358034538]], "pbc": [true, true, true],... | 0.312392 | 0.346924 | [
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0.071580... | 1 | 1 | 0.223958 | 0.305597 | 0.250401 | 0.497531 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_3163071_Sr1Ti2S4 | Sr1 Ti2 S4 | Sr2 Ti4 S8 | C2/m | 12 | 0.010055 | 2025-12-14 10:57:05 | 1,064 | 2.874684 | 3.550745 | 2.873673 | 0.676062 | 0.677072 | 0.001011 | 0.677072 | -44.383908 | 0.840301 | 1.272789 | 0.436689 | -44.857327 | 0.024789 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5220952446468, 0.0025962643647258, -0.8228406441561836], [-0.6069480697036601, 5.384563325087357, -2.5792611075423495], [0.0052485433008878, -0.1841231094083336, 7.970472123616485]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5315324701512005, 0.002378740325640828, -0.8255361515651468], [-0.5821787398337778, 5.404354032470181, -2.473107321735423], [0.00406275777169626, -0.020173401809356242, 7.992058152695165]], "pbc": [true, true, true], ... | 0.849926 | 1.272789 | [
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0.0335099... | 6 | 6 | 0.58361 | 0.289534 | 0.628436 | 0.311832 | mattergen | mattergen_base |
mtgn_3055004_Sc6Bi2Mo1 | Sc6 Bi2 Mo1 | Sc6 Bi2 Mo1 | P-62m | 189 | null | 2025-12-14 13:07:49 | 1,064 | 4.497818 | 4.194755 | 4.194712 | 0.303064 | 0.000043 | 0.303107 | 0.303107 | -59.41657 | 3.79026 | 3.118728 | 3.118462 | -59.922783 | 0.005264 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.033877910739359, 0.0047216383650052, -0.0042454022556937], [-0.0117990891248655, 6.623916305754872, -3.8267619878876244], [0.008004105280299, 0.0020959414182296, 7.64986675459688]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.154290573660249, 0.004455755362395812, -0.00485138914805468], [-0.012203491691660285, 6.731956381237205, -3.8895279113177], [0.007231797271218367, 0.0021541369392252285, 7.775383423970921]], "pbc": [true, true, true],... | 3.342483 | 3.79026 | [
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0.002185... | 6 | 6 | 0.104848 | 3.226332 | 0.095238 | 2.968784 | mattergen | mattergen_base |
mtgn_785060_Mg1Mn2O4 | Mg1 Mn2 O4 | Mg1 Mn2 O4 | P-1 | 2 | 0.008278 | 2025-12-14 13:07:48 | 1,064 | 2.526253 | 2.724013 | 2.465145 | 0.19776 | 0.258868 | 0.061108 | 0.258868 | -52.76424 | 0.179317 | 0.076468 | 0.12626 | -49.435398 | 0.018433 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1591697017251024, -0.0614251531544366, -0.5356994546833972], [-0.9516974047125257, 4.96171136893019, -1.130822434531185], [0.0840409004811694, 0.0159179538934513, 5.093463970745287]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.15361879598801, -0.030090122455767924, -0.5678347893140231], [-0.8943296665582975, 5.015393055427181, -1.1650770628240124], [0.046137047884681606, -0.0065198847958399045, 5.177132008020314]], "pbc": [true, true, true]... | 0.127348 | 0.179317 | [
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0.036785... | 6 | 6 | 0.851565 | 0.320153 | 0.822988 | 0.274396 | mattergen | mattergen_base |
mtgn_1388590_V2Cr1H6 | V2 Cr1 H6 | V4 Cr2 H12 | Immm | 71 | 0.001454 | 2025-12-14 13:03:31 | 1,064 | 4.028108 | 3.576912 | 3.859753 | 0.451196 | 0.282841 | 0.168355 | 0.451196 | -48.598904 | 3.104522 | 2.823189 | 3.345564 | -49.195499 | 0.005027 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.765975131124927, -0.0075032001230951, -0.8335030153975181], [-0.5130646880866878, 3.721066850575925, -1.6935725090967388], [0.0115597426920478, 0.0183397077370084, 5.067144277245366]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.831622826657185, -0.002445384398497861, -0.8509647537397457], [-0.5163400024490329, 3.795783480193744, -1.7227923772965497], [0.0036936826629633715, 0.01379267859610857, 5.146155812983568]], "pbc": [true, true, true],... | 3.091092 | 3.345564 | [
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mtgn_3142594_Rb1Ba1Co2O5 | Rb1 Ba1 Co2 O5 | Rb2 Ba2 Co4 O10 | Amm2 | 38 | null | 2025-12-14 13:03:24 | 1,064 | 2.381999 | 2.482468 | 2.347572 | 0.100468 | 0.134895 | 0.034427 | 0.134895 | -54.529885 | 1.423594 | 0.134705 | 0.163999 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.810577084076996, -0.0129028378180937, -0.0156340193644192], [0.0014775350892527, 4.974789843116117, -2.9300626329065436], [-0.0235164991969846, 0.0399391920606368, 5.755170147214498]], "pbc": [true, true, true], "a": ... | null | 0.574099 | 1.423594 | null | [
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-0.... | null | 6 | null | null | 0.489827 | 0.103397 | mattergen | mattergen_base |
mtgn_3235769_Rb2Zn3O4 | Rb2 Zn3 O4 | Rb2 Zn3 O4 | Pm | 6 | 0.005217 | 2025-12-14 13:28:03 | 1,064 | 1.981665 | 2.063899 | 2.109609 | 0.082234 | 0.04571 | 0.127944 | 0.127944 | -36.851896 | 0.308377 | 0.027908 | 0.023488 | -37.418781 | 0.011369 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3820497110480665, 0.0007490886968666, 0.0015957307432775], [-0.0015672587455825, 6.330694960799146, 0.0624774611844319], [-0.002395627203606, -0.0038670774757851, 6.991073886677106]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.435309649410292, 0.0007521824294878475, 0.0016132544391115817], [-0.0015936300653610566, 6.3009449787732335, 0.09602976227058142], [-0.0024700137523164414, 0.031848298803505704, 7.129500860430384]], "pbc": [true, true... | 0.119924 | 0.308377 | [
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-0.0... | 0 | 0 | 0.043976 | 0.025454 | 0.031674 | 0.031316 | mattergen | mattergen_base |
mtgn_774566_Sc6Ge1Sb2 | Sc6 Ge1 Sb2 | Sc6 Ge1 Sb2 | P-62m | 189 | 0.000081 | 2025-12-14 13:32:43 | 1,064 | 4.55331 | 4.122975 | 4.119806 | 0.430335 | 0.003169 | 0.433503 | 0.433503 | -56.695409 | 1.392526 | 2.061509 | 2.061432 | -57.61219 | 0.001907 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9342554842330797, 0.0022412737271922, -0.0009922959611164], [-0.0047374028807388, 6.542103724917829, -3.7773322342960034], [0.0025450242783785, 0.0002993878697313, 7.553764754692903]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.976416444487026, 0.0022438262722896157, -0.001166640724521472], [-0.004690921747949174, 6.645226008070824, -3.8373102639474244], [0.0022711946856560903, 0.0005641114252226897, 7.674157195741142]], "pbc": [true, true, ... | 1.838489 | 2.061509 | [
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0.01418... | 6 | 6 | 0.391073 | 1.55109 | 0.349258 | 1.445033 | mattergen | mattergen_base |
mtgn_3677442_Rb2V2O5 | Rb2 V2 O5 | Rb4 V4 O10 | C2/m | 12 | 0.003235 | 2025-12-14 13:31:15 | 1,064 | 1.947141 | 2.864393 | 2.364772 | 0.917252 | 0.499621 | 0.417631 | 0.917252 | -64.108769 | 0.76109 | 1.484503 | 0.284509 | -59.422775 | 0.029924 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.891730975838456, -0.0026800717309603, 0.0041916222072771], [-1.9416570462221436, 5.325765614520592, -1.0465623102447121], [-0.007976388060548, -0.0425213564386319, 7.058244282413971]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.879276240274154, -0.0024408559435595526, 0.004287474449247104], [-1.935000557355749, 5.5434177460945735, -1.0497736909032223], [-0.007859087444474739, -0.03368347053140732, 7.131866571602848]], "pbc": [true, true, tru... | 0.843368 | 1.484503 | [
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mtgn_3331803_Ba2Tl2Rh2N1 | Ba2 Tl2 Rh2 N1 | Ba4 Tl4 Rh4 N2 | C2/m | 12 | 0.001502 | 2025-12-14 13:18:03 | 1,064 | 3.35244 | 3.86451 | 3.598503 | 0.51207 | 0.266007 | 0.246063 | 0.51207 | -33.378352 | 2.531947 | 3.965859 | 1.729747 | -34.006119 | 0.018451 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.565586517953398, 0.0033225623036366, 0.0025453100210515], [-2.2850274154003554, 4.928153361549441, -4.474332529291034], [0.0079219254058646, -0.0203923769376513, 7.962132407840268]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.590021516774619, 0.000535436123641571, -0.0008975881831757082], [-2.297022138300531, 5.112015451926024, -4.656014911216975], [0.0020139278927355925, -0.16461717985225596, 8.12869656647843]], "pbc": [true, true, true],... | 2.742518 | 3.965859 | [
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mtgn_1385816_Ga1Hg1I1O6 | Ga1 Hg1 I1 O6 | Ga1 Hg1 I1 O6 | P312 | 149 | null | 2025-12-14 13:12:41 | 1,064 | 2.658246 | 2.573989 | 2.574716 | 0.084257 | 0.000726 | 0.08353 | 0.084257 | -40.707653 | 0.703471 | 0.074301 | 0.074571 | -40.875011 | 0.007506 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.964987321142626, 0.0030122900325674, -0.0018660622137234], [-0.005344847597535, 4.492367199948929, -2.5985282495354776], [0.0004628877563586, 0.0040509088624892, 5.189216860078862]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.06736292827671, 0.0019994368162475477, -0.0012940127949928797], [-0.006680344985194324, 4.5030634778910406, -2.606537015569978], [0.0010768878865995782, 0.003503018274853937, 5.204246089757378]], "pbc": [true, true, t... | 0.284115 | 0.703471 | [
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mtgn_721758_Sr3I2O2 | Sr3 I2 O2 | Sr6 I4 O4 | C2/m | 12 | 0.003811 | 2025-12-14 13:33:07 | 1,064 | 2.078779 | 2.092229 | 2.047174 | 0.01345 | 0.045056 | 0.031605 | 0.045056 | -33.857995 | 0.00469 | 0.004899 | 0.00447 | -34.068413 | 0.019106 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.003023438394985, 0.0005125320702583, 1.2157629295748156], [1.385068246184523, 6.9483745072306675, 2.634562075498659], [-0.0048213955797664, 0.0466116548372048, 7.1944890560638415]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.018873370461041, -0.0002063794582310818, 1.221899983346995], [1.4235673453758775, 7.03969291135521, 2.5350042197731106], [-0.010775059121946411, -0.07508484799820435, 7.2504059597639445]], "pbc": [true, true, true], "... | 0.004686 | 0.004899 | [
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mtgn_1296575_Na1Ca1H4Pt1 | Na1 Ca1 H4 Pt1 | Na2 Ca2 H8 Pt2 | I-4m2 | 119 | -0.00237 | 2025-12-14 13:22:58 | 1,064 | 1.574371 | 1.628495 | 1.675237 | 0.054124 | 0.046742 | 0.100866 | 0.100866 | -26.200942 | 1.778298 | 1.843881 | 1.948979 | -26.438503 | 0.019593 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.334172959722575, -0.0588657120298983, -2.491092006023704], [-2.878784534068591, 4.087199366581762, -0.0195638148888941], [-0.04894132875359, 0.0723741649923667, 4.999251004818081]], "pbc": [true, true, true], "a": 4.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.45522723965107, 0.04288802602279558, -2.4776294944769868], [-2.935720611496156, 4.167231272180303, -0.14744599155405463], [0.023875323591287745, -0.030189892774947182, 5.100762003404117]], "pbc": [true, true, true], "... | 1.857052 | 1.948979 | [
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mtgn_3037747_Sr2V1S2O2 | Sr2 V1 S2 O2 | Sr4 V2 S4 O4 | C2/m | 12 | 0.030368 | 2025-12-14 13:01:16 | 1,064 | 3.002365 | 2.742032 | 2.639364 | 0.260333 | 0.102668 | 0.363001 | 0.363001 | -45.41753 | 0.068529 | 0.100199 | 0.152783 | -43.314198 | 0.008855 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.864508202920605, 0.0018929240626822, -0.0001438506024699], [-1.9354810477823206, 5.255638586040679, -1.9286268351486606], [0.0016549003955792, 0.0365626441518275, 6.668633089251615]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9529708177658427, 0.002136351646459482, 2.1370678683490494e-05], [-1.9795884601174967, 5.3553694807486565, -1.88734602222985], [0.0019600395717039114, 0.08313629896210067, 6.649025418305875]], "pbc": [true, true, true... | 0.107171 | 0.152783 | [
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0.07275... | 6 | 6 | 0.380985 | 0.052195 | 0.473679 | 0.049657 | mattergen | mattergen_base |
mtgn_763020_Ca2Cu1O4 | Ca2 Cu1 O4 | Ca4 Cu2 O8 | I4/mmm | 139 | 0.016049 | 2025-12-14 13:18:52 | 1,064 | 2.277472 | 2.304029 | 2.567883 | 0.026557 | 0.263854 | 0.290411 | 0.290411 | -39.968879 | 1.814271 | 1.788281 | 1.372707 | -40.599358 | 0.001683 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.610897044926704, -6.04474487687e-05, -1.1114413474633822], [-0.3439927811658887, 3.5940038049172944, -1.112756941540556], [-0.0052963652037535, -0.0032284311831127, 6.400498566448796]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6298925751989817, 0.0009067550900808546, -1.1173905801483883], [-0.344856348758184, 3.613118407789988, -1.1187681834281598], [-0.0074688829481496365, -0.005706534930153207, 6.427794769632701]], "pbc": [true, true, tru... | 1.658419 | 1.814271 | [
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mtgn_3519222_Ca1Tl1Ga1F6 | Ca1 Tl1 Ga1 F6 | Ca1 Tl1 Ga1 F6 | P312 | 149 | 0.001163 | 2025-12-14 13:07:48 | 1,064 | 1.543244 | 1.551033 | 1.551 | 0.007789 | 0.000032 | 0.007756 | 0.007789 | -44.242832 | 0.001458 | 0.001451 | 0.001451 | -44.733372 | 0.006063 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.71269687686224, -0.0009964707217132, 0.0045010655707837], [0.0011620489020147, 4.965915095020477, -2.865387354011885], [-0.0037975566386872, -0.0003619083477647, 5.731857914532649]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.807244897770604, 1.251174258596252e-05, 0.00592324702442582], [0.001365889865458341, 4.984879074212118, -2.87717399852474], [-0.0024519752825355244, -0.001649147721182172, 5.7532087849642135]], "pbc": [true, true, tru... | 0.001453 | 0.001458 | [
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-... | 9 | 9 | 0.019262 | -0.018367 | 0.021031 | -0.017878 | mattergen | mattergen_base |
mtgn_3298869_Mg1In1Ga1S4 | Mg1 In1 Ga1 S4 | Mg2 In2 Ga2 S8 | I-4 | 82 | 0.000157 | 2025-12-14 13:06:52 | 1,064 | 2.469657 | 2.469273 | 2.469336 | 0.000384 | 0.000063 | 0.000322 | 0.000384 | -29.405884 | 0.010386 | 0.010448 | 0.010873 | -29.848265 | 0.019987 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.133560559342687, 0.000579799076169, -2.448797610737254], [-1.1697061647526437, 4.998557825427429, -2.450005931040441], [-0.0152060897790723, -0.0168359750783556, 6.575916782086183]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1760347591676865, 0.0010963173316036244, -2.4704828234882705], [-1.1787143558759527, 5.039233235418972, -2.4713422950776227], [0.011736886972977143, 0.017660857963499334, 6.690914823362635]], "pbc": [true, true, true]... | 0.010569 | 0.010873 | [
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mtgn_3241151_H1Os2O6 | H1 Os2 O6 | H2 Os4 O12 | Amm2 | 38 | null | 2025-12-14 13:22:19 | 1,064 | 1.433469 | 2.503937 | 2.201831 | 1.070468 | 0.302106 | 0.768362 | 1.070468 | -64.031249 | 0.702875 | 1.729856 | 1.388186 | -64.090492 | 0.023372 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7349989105089496, 0.0007675671747419, -0.0010609778331335], [-0.0012309451692775, 4.923238733710829, -2.270445405702703], [0.0018697950855296, -0.0423533590442669, 6.380960047217085]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7569359651324445, -1.1330105015419571e-05, -0.0009309561957829066], [-0.0023465976539651214, 4.903364056504592, -2.2552865738770107], [0.0021072041418303588, -0.030450957039619725, 6.363854221129257]], "pbc": [true, t... | 1.273639 | 1.729856 | [
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mtgn_1303156_Rb2Si1Au4 | Rb2 Si1 Au4 | Rb8 Si4 Au16 | F-43m | 216 | -0.005118 | 2025-12-14 15:14:11 | 1,064 | 3.604342 | 3.605394 | 3.601111 | 0.001051 | 0.004283 | 0.003232 | 0.004283 | -22.880275 | 1.481075 | 1.475928 | 1.486236 | -22.8561 | 0.001438 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.7315363043720335, -0.0043581920302341, 3.3117471244797927], [1.9117893297169148, 5.402254329790965, 3.3092579176132055], [-0.006203323135561, -0.0047447571927662, 6.621688499945834]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.7774368842711175, -0.004096260424625078, 3.338504412079836], [1.9274063067067262, 5.444989733631374, 3.3359480427115757], [-0.006004582298348113, -0.004664687609773745, 6.674758288654052]], "pbc": [true, true, true], ... | 1.481079 | 1.486236 | [
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mtgn_2926953_Rb1Ge1F5 | Rb1 Ge1 F5 | Rb1 Ge1 F5 | P4/mmm | 123 | 0.000873 | 2025-12-14 15:26:31 | 1,064 | 1.452378 | 1.459897 | 1.45976 | 0.00752 | 0.000137 | 0.007383 | 0.00752 | -32.72842 | 0.000689 | 0.000685 | 0.000685 | -33.31147 | 0.005184 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.889595629569251, 0.0002638591751833, -0.0017478941191513], [-9.99368898501e-05, 5.632052027982263, -0.0087900608329921], [-0.000344531139661, 0.0057892287093245, 5.619352098658821]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8995709170783335, -0.00030641218353860504, -0.002238518114880175], [-0.0009287774651264274, 5.6655100880346, -0.008375687210233455], [-0.0010417589339629205, 0.0062757396083866325, 5.644187866588154]], "pbc": [true, t... | 0.000686 | 0.000689 | [
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mtgn_3382919_Li6Cu1Ir2 | Li6 Cu1 Ir2 | Li6 Cu1 Ir2 | P6/mmm | 191 | -0.000007 | 2025-12-14 13:47:35 | 1,064 | 4.668228 | 5.836809 | 5.858612 | 1.16858 | 0.021803 | 1.190383 | 1.190383 | -34.115281 | 4.365553 | 1.853736 | 1.86068 | -34.410656 | 0.000881 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.4421934222105675, -0.0012218366941848, 0.0020238942893937], [0.0034257180000152, 6.349581013616802, 3.6649990930197966], [-0.0035056376652155, -0.0047742506879524, 7.330926361567903]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.4701678892036587, -0.00036150887532786924, 0.0028656983585283622], [0.006950351080560885, 6.531218108648014, 3.7704402192284374], [-0.001203104987193795, -0.0018956287696372184, 7.536605568587483]], "pbc": [true, true... | 2.693323 | 4.365553 | [
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mtgn_588218_Hg2Ge1Te4 | Hg2 Ge1 Te4 | Hg2 Ge1 Te4 | P-42m | 111 | 0.001187 | 2025-12-14 13:52:44 | 1,064 | 4.123771 | 3.76428 | 3.76547 | 0.359491 | 0.00119 | 0.358301 | 0.359491 | -17.977697 | 0.763209 | 1.147696 | 1.145674 | -18.457973 | 0.015534 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.787749599280841, -0.0008164774094681, -0.003119467072818], [0.0005204054318268, 6.391115274251091, -0.0023972091936628], [0.0052762059254603, -0.0037707079910341, 6.391984430104514]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.017128798719319, -0.0004016325448391434, -0.002949599040856559], [0.001004515993595188, 6.459149894842825, -0.0030485489782195122], [0.005678559946646831, -0.004437077793454996, 6.45821619733774]], "pbc": [true, true,... | 1.01886 | 1.147696 | [
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mtgn_3076323_Al1Cd1In1S4 | Al1 Cd1 In1 S4 | Al2 Cd2 In2 S8 | I-4 | 82 | -0.000104 | 2025-12-14 14:48:16 | 1,064 | 2.537494 | 2.536705 | 2.535304 | 0.000789 | 0.001401 | 0.00219 | 0.00219 | -28.979751 | 0.013241 | 0.013147 | 0.012898 | -29.402349 | 0.021813 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.195292165903868, 0.0047403373202418, -2.5256652326655242], [-1.2336109278946774, 5.044419559670712, -2.5293852195649063], [-0.0204536394290875, -0.0215244102181272, 6.56414852881893]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.236838174068616, 0.005158721710306589, -2.546200162963288], [-1.2428657404234051, 5.0845701447566, -2.5494553837326657], [0.02846723256494223, 0.04163540086478584, 6.718588952563215]], "pbc": [true, true, true], "a": ... | 0.013095 | 0.013241 | [
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mtgn_3432225_Mg2Rh1O4 | Mg2 Rh1 O4 | Mg4 Rh2 O8 | Cm | 8 | null | 2025-12-14 15:21:55 | 1,064 | 1.645573 | 2.43108 | 2.3156 | 0.785507 | 0.11548 | 0.670027 | 0.785507 | -42.6145 | 0.531517 | 0.314881 | 0.154927 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8836772127718504, 0.0001324872212744, -0.7840470257907849], [-0.6238341360469718, 4.610120642828698, -2.2905473831225445], [-0.0114234435692674, -0.1162557148036115, 5.654855685141446]], "pbc": [true, true, true], "a"... | null | 0.333775 | 0.531517 | null | [
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0... | null | 0 | null | null | 0.16814 | 0.090859 | mattergen | mattergen_base |
mtgn_3232948_Ba2Bi2S5 | Ba2 Bi2 S5 | Ba4 Bi4 S10 | C2/m | 12 | 0.006464 | 2025-12-14 14:48:34 | 1,064 | 3.493333 | 3.206944 | 3.022766 | 0.286389 | 0.184178 | 0.470567 | 0.470567 | -42.064703 | 0.063822 | 0.163972 | 0.045984 | -42.132198 | 0.009556 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.140728726968002, -0.0016423915169296, 0.9299985588898921], [2.001706118371038, 6.891744059853094, 0.7799641769108743], [-0.0168599393184537, 0.0408658502488216, 9.757974174078356]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.220098228734947, -0.0017878299887985778, 0.9479848198503282], [2.0366878228870715, 6.936508044840543, 0.8091525173058133], [0.018750129880146547, 0.06846676449016573, 9.786723378270647]], "pbc": [true, true, true], "a... | 0.091259 | 0.163972 | [
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0.0317033730... | 6 | 6 | 0.220571 | 0.015729 | 0.2192 | 0.012182 | mattergen | mattergen_base |
mtgn_3066675_Na1Cu1P1O4 | Na1 Cu1 P1 O4 | Na2 Cu2 P2 O8 | I-4 | 82 | 0.006507 | 2025-12-14 13:54:07 | 1,064 | 1.37872 | 1.28273 | 1.26931 | 0.09599 | 0.01342 | 0.10941 | 0.10941 | -42.486477 | 0.377053 | 0.409751 | 0.415147 | -42.77824 | 0.01112 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.496434983720256, -0.0311381341747219, -2.1687846606686327], [-2.709749790990888, 4.139722171509776, -0.666263120911907], [-0.007797480120619, 0.0273317500050501, 4.991282577138665]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.543373783940576, -0.014235331200503944, -2.1796319430449276], [-2.732065682795736, 4.17274058019753, -0.6899621241677806], [0.0008326474348217454, 0.011590384404948452, 5.034308942181988]], "pbc": [true, true, true], ... | 0.40065 | 0.415147 | [
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mtgn_760272_Tl2Ag1O1F5 | Tl2 Ag1 O1 F5 | Tl4 Ag2 O2 F10 | Cm | 8 | 0.002247 | 2025-12-14 14:07:21 | 1,064 | 1.894751 | 1.869318 | 1.877088 | 0.025433 | 0.00777 | 0.017663 | 0.025433 | -34.085251 | 0.486396 | 0.460596 | 0.468572 | -34.913376 | 0.087594 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7599116711295606, -3.51733644158e-05, -1.0633515454363276], [-0.6442524364999394, 5.1071670270325145, -2.2732172270518176], [-0.0975459958763325, -0.1890407532230603, 6.838489608329197]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.631343906623323, 0.0009247325304602677, -1.0267228682539618], [-0.6152982663070797, 5.4884086865772685, -2.1744243729948822], [-0.028923173607498315, -0.05975174060751457, 6.834360986784528]], "pbc": [true, true, true... | 0.471855 | 0.486396 | [
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-0.077... | 6 | 6 | 0.286511 | 0.231461 | 0.412415 | 0.278705 | mattergen | mattergen_base |
mtgn_986037_Rb1Hg1As1S4 | Rb1 Hg1 As1 S4 | Rb2 Hg2 As2 S8 | I222 | 23 | 0.001424 | 2025-12-14 14:38:44 | 1,064 | 2.314878 | 2.488554 | 2.356984 | 0.173676 | 0.13157 | 0.042106 | 0.173676 | -24.856783 | 0.0127 | 0.014165 | 0.013131 | -25.182093 | 0.015638 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.350499218335668, 0.04115093658156, -1.7906688715821182], [-3.94203636104479, 5.109854370864527, -1.3829591792695517], [-0.0341076408330413, -0.0407252289515134, 6.594441759555487]], "pbc": [true, true, true], "a": 6.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.524330062017746, 0.011746025342250103, -1.7968421344820396], [-4.083010365775744, 5.209157021806928, -1.4187652827871067], [0.004662485548241214, -0.01262061025092901, 6.757963063837956]], "pbc": [true, true, true], "... | 0.013332 | 0.014165 | [
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-0... | 6 | 6 | 0.2269 | 0.079357 | 0.22435 | 0.077995 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3553001_Ge1As2Pd6 | Ge1 As2 Pd6 | Ge1 As2 Pd6 | P-62m | 189 | -0.000004 | 2025-12-14 13:48:41 | 1,064 | 7.058069 | 5.784725 | 5.781171 | 1.273343 | 0.003555 | 1.276898 | 1.276898 | -49.038466 | 1.654277 | 2.138235 | 2.136782 | -48.871201 | 0.014752 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.52317875380055, 0.0064509901244143, -0.004046401716374], [-0.0143934704312619, 5.792923100185744, -3.359733730087989], [0.0078092453149913, 0.0125565345938369, 6.696155892164145]], "pbc": [true, true, true], "a": 3.52... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.738388691123633, 0.006681310042939014, -0.004405690660860822], [-0.014439156033669803, 5.752694373606636, -3.3355670745089316], [0.007561817660300974, 0.012466391321573664, 6.647986203834181]], "pbc": [true, true, tru... | 1.976431 | 2.138235 | [
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0.03296013795800... | 6 | 6 | 0.660087 | 0.614956 | 0.659919 | 0.649137 | mattergen | mattergen_base |
mtgn_761029_Hg1W1O3F2 | Hg1 W1 O3 F2 | Hg2 W2 O6 F4 | Cm | 8 | null | 2025-12-14 15:05:43 | 1,064 | 2.325941 | 2.263705 | 2.148894 | 0.062236 | 0.114811 | 0.177047 | 0.177047 | -44.371481 | 0.010017 | 0.007687 | 0.006655 | -38.318291 | 0.016268 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.567536404437786, 0.0020053993615201, 1.2380135366726481], [1.4853349356599392, 5.353175306361165, 1.4612708184963983], [0.0264715262608703, 0.0216283120857772, 5.664850543696]], "pbc": [true, true, true], "a": 3.77624... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.616241919411223, 0.0013236171390031614, 1.2558802612403228], [1.495649322566378, 5.40058804471906, 1.5080249862796864], [0.04175895107458529, 0.05646430431372525, 5.70354163011334]], "pbc": [true, true, true], "a": 3.... | 0.00812 | 0.010017 | [
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-0... | 6 | 6 | 0.112058 | 0.079464 | 0.109199 | 0.079086 | mattergen | mattergen_base |
mtgn_813313_Cs1Li1Be1F4 | Cs1 Li1 Be1 F4 | Cs4 Li4 Be4 F16 | F-43m | 216 | 0.002132 | 2025-12-14 14:31:47 | 1,064 | 1.42734 | 1.427445 | 1.42741 | 0.000105 | 0.000035 | 0.00007 | 0.000105 | -35.535188 | 0.00049 | 0.00049 | 0.00049 | -35.755489 | 0.001912 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.805048042702116, -0.0015118055695823, -2.7719074984770042], [-1.6068031465915997, 4.532392393184677, -2.7714877304911014], [0.0042841027747072, -0.0024418464002085, 5.5465897287334]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.835516558372967, -0.001441256141143476, -2.786984777545424], [-1.6178852347865433, 4.556922041738939, -2.7882400011413857], [0.005700412106344806, -0.0025434151831830298, 5.5791675648397945]], "pbc": [true, true, true... | 0.00049 | 0.00049 | [
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mtgn_779581_Fe3S4 | Fe3 S4 | Fe6 S8 | C2/m | 12 | null | 2025-12-14 15:21:28 | 1,064 | 4.798418 | 5.081097 | 5.180309 | 0.282679 | 0.099212 | 0.381891 | 0.381891 | -44.018082 | 3.245538 | 3.032416 | 3.484165 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1606719113700765, 0.0040701023826652, -0.9074787053520641], [-0.68797214111749, 5.021031572351698, -2.391705991300203], [-0.0556441213033992, 0.0084976389887605, 5.778005194043295]], "pbc": [true, true, true], "a": 3.... | null | 3.25404 | 3.484165 | null | [
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0.158487665... | null | 6 | null | null | 0.536227 | 0.0959 | mattergen | mattergen_base |
mtgn_1322628_Na1Li2Ag2As2 | Na1 Li2 Ag2 As2 | Na3 Li6 Ag6 As6 | R-3m | 166 | -0.000636 | 2025-12-14 15:02:01 | 1,064 | 2.89124 | 3.02722 | 3.144046 | 0.13598 | 0.116826 | 0.252805 | 0.252805 | -22.527907 | 1.571869 | 1.895221 | 0.360586 | -22.803339 | 0.021766 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.214523884779535, -0.0024822228357591, 1.1363846571982608], [1.9598255527658819, 3.7312587399396993, 1.1345909836465518], [0.0146830905619097, 0.0136453092412747, 8.314095084452031]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.338583870508431, -0.0027477465817237817, 1.172059891727196], [2.0173849437402573, 3.84329062229116, 1.1700705405538745], [0.0605237517430909, 0.04106829168851778, 8.407074579485043]], "pbc": [true, true, true], "a": 4... | 1.275892 | 1.895221 | [
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0.021600843... | 6 | 6 | 0.24967 | 0.39432 | 0.194052 | 0.368562 | mattergen | mattergen_base |
mtgn_3072040_Ca2Ge2Os2N1 | Ca2 Ge2 Os2 N1 | Ca4 Ge4 Os4 N2 | C2/m | 12 | null | 2025-12-14 13:50:52 | 1,064 | 3.630293 | 4.686964 | 3.21735 | 1.056671 | 1.469614 | 0.412943 | 1.469614 | -46.826512 | 2.185939 | 1.853897 | 2.451722 | -47.342117 | 0.014378 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8450538757146306, -0.0031613717167973, 1.3613472014507042], [1.525326193835737, 5.413440296636422, 1.7818341543169567], [0.0435606443255973, 0.0092778354076141, 5.969567891431576]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.903308362247906, 0.0004066560527512452, 1.384294705452856], [1.5544092415392352, 5.519864110541126, 1.80935501562785], [0.06753136844326772, 0.021852993834376996, 6.004377777662332]], "pbc": [true, true, true], "a": 4... | 2.163853 | 2.451722 | [
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0.078265... | 6 | 6 | 1.521378 | 1.471817 | 1.514934 | 1.371814 | mattergen | mattergen_base |
mtgn_3561123_Li3Pt6 | Li3 Pt6 | Li3 Pt6 | P-62m | 189 | 0.000723 | 2025-12-14 15:08:36 | 1,064 | 3.545689 | 3.430051 | 3.431446 | 0.115638 | 0.001395 | 0.114243 | 0.115638 | -45.05637 | 2.628671 | 3.745484 | 3.746001 | -46.490952 | 0.030001 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6864558665435867, 0.0006837438491407, -0.0004434427057171], [-0.0016994274516134, 6.273221714530804, -3.6192492318757266], [0.0012081294912745, -0.0018530265617252, 7.242926249314681]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.70478593179723, 0.0005489024001909758, -0.00046815651014858034], [-0.0020405349525907104, 6.409379279596673, -3.697809871427844], [0.0011746387685955951, -0.0019481599022817167, 7.400048650100497]], "pbc": [true, true... | 3.373385 | 3.746001 | [
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0.0841878... | 6 | 6 | 2.357485 | 5.291977 | 2.100194 | 5.287231 | mattergen | mattergen_base |
mtgn_982701_Nb1Cu2S4 | Nb1 Cu2 S4 | Nb1 Cu2 S4 | P-6m2 | 187 | 0.006138 | 2025-12-14 15:13:26 | 1,064 | 3.610457 | 3.61114 | 4.80796 | 0.000684 | 1.19682 | 1.197504 | 1.197504 | -38.030431 | 0.768698 | 0.768982 | 1.584102 | -38.747093 | 0.005187 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.509611980279269, -0.003882739724777, 0.002306836360909], [-1.750832757323118, 3.0416620511216177, 0.0001859905883416], [-0.0097267832569106, -0.0033945228737848, 11.230359001587072]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5412204723444134, -0.0041066857132431595, 0.0020137076255720516], [-1.7667654669284107, 3.068770832591376, 0.00040276779885462763], [-0.010850531393493684, -0.003235831850793318, 11.390290588863156]], "pbc": [true, tr... | 1.040594 | 1.584102 | [
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0.025873... | 6 | 6 | 0.282883 | 0.139514 | 0.376942 | 0.153288 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_992721_Rb1Cu4S4 | Rb1 Cu4 S4 | Rb2 Cu8 S8 | Cmmm | 65 | 0.002984 | 2025-12-14 14:34:36 | 1,064 | 1.362848 | 1.275734 | 1.745329 | 0.087115 | 0.469595 | 0.382481 | 0.469595 | -35.693909 | 0.419709 | 0.455189 | 0.353658 | -37.249542 | 0.006305 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.935478731011612, -0.000564515869024, -1.8507448836636016], [0.0007081965310011, 5.284765483568851, -0.0016406780463671], [0.0345375708449672, 4.00022466107e-05, 7.58012351198888]], "pbc": [true, true, true], "a": 5.27... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.030735547763691, -0.0010597099861538858, -1.8867777839301823], [0.0003355993374626605, 5.375618079514077, -0.0013155089982227232], [-0.025314380657652864, 0.0004985253518222936, 7.566403377755206]], "pbc": [true, true... | 0.409519 | 0.455189 | [
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-0.0029... | 6 | 6 | 0.111869 | 0.152301 | 0.109658 | 0.161739 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_673336_Ca2H2O3 | Ca2 H2 O3 | Ca4 H4 O6 | C2/m | 12 | 0.011352 | 2025-12-14 14:32:09 | 1,064 | 1.868155 | 1.844913 | 1.905388 | 0.023242 | 0.060475 | 0.037233 | 0.060475 | -40.266472 | 0.002114 | 0.00206 | 0.002099 | -40.478283 | 0.006632 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.164307971280546, 0.0012468289774337, -0.8489518424721604], [-0.2402427532930576, 3.7211539629890042, -0.7397674888733894], [0.0650042682278164, 0.1860054614059313, 6.295979670818018]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1932656373955446, -0.002278245633092956, -0.8534759187366766], [-0.2479655061309331, 3.7524374046112787, -0.7487923812565777], [0.07066743641257005, 0.1831328475050815, 6.3492228464983995]], "pbc": [true, true, true],... | 0.002091 | 0.002114 | [
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-0.032317234... | 6 | 6 | 0.038915 | 0.036038 | 0.049055 | 0.02708 | mattergen | mattergen_base |
mtgn_3166086_Ba2Ca1Sn2As4 | Ba2 Ca1 Sn2 As4 | Ba4 Ca2 Sn4 As8 | C2/m | 12 | -0.001365 | 2025-12-14 15:25:25 | 1,064 | 3.621958 | 3.797527 | 4.017585 | 0.175569 | 0.220059 | 0.395628 | 0.395628 | -39.317946 | 0.778253 | 0.584301 | 0.78765 | -39.854008 | 0.017929 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.341433931083653, -0.0033315855642033, -0.0014517412181042], [-2.1655931528793833, 7.325914351292338, -2.1128255465862713], [0.0018067572277513, -0.0343466000732092, 8.748924983134499]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4019207181708895, -0.003432990269073436, -0.001349027938376717], [-2.1958700579409958, 7.448034665379709, -2.051133996831622], [0.0020784143965847644, 0.02792210446487793, 8.712607945593101]], "pbc": [true, true, true... | 0.716735 | 0.78765 | [
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0.091770899... | [
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0.096624499886... | 1 | 1 | 0.853577 | 0.832909 | 0.903643 | 0.817888 | mattergen | mattergen_base |
mtgn_1396248_Ca1Nb1Ru1O6 | Ca1 Nb1 Ru1 O6 | Ca1 Nb1 Ru1 O6 | P312 | 149 | null | 2025-12-14 14:37:21 | 1,064 | 2.960247 | 2.960282 | 2.487046 | 0.000034 | 0.473236 | 0.473202 | 0.473236 | -70.257132 | 0.040807 | 0.040824 | 0.022296 | -69.377159 | 0.004267 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.208076501270853, 0.0017004286115401, -0.0006951897855254], [-2.6058009904780395, 4.50945562234623, -0.0017792184647549], [0.0004207710553357, 0.0031700110550338, 4.99926252068689]], "pbc": [true, true, true], "a": 5.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.267829552720933, 0.002029846112563783, -0.000783704053329456], [-2.6354292008944626, 4.560873336944143, -0.001333405034252215], [0.0003474850368124387, 0.0036770545811179865, 5.050549146132279]], "pbc": [true, true, t... | 0.034642 | 0.040824 | [
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-0.0300075... | 0 | 0 | 0.099965 | 0.058201 | 0.101861 | 0.061527 | mattergen | mattergen_base |
mtgn_3642743_Rb1Ba1Ru1F6 | Rb1 Ba1 Ru1 F6 | Rb1 Ba1 Ru1 F6 | P312 | 149 | null | 2025-12-14 14:41:39 | 1,064 | 1.554671 | 1.594272 | 1.594115 | 0.039601 | 0.000157 | 0.039444 | 0.039601 | -46.196772 | 0.001544 | 0.001944 | 0.001945 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.687989788516476, -0.0050760753230967, -0.001594842135969], [0.0031846128889965, 5.397170552802345, -3.112290526469229], [0.0008917876760111, 0.0014603585530831, 6.232394938027243]], "pbc": [true, true, true], "a": 5.6... | null | 0.001811 | 0.001945 | null | [
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0.052787184790659275,
-0.1... | null | 6 | null | null | 0.127367 | 0.020989 | mattergen | mattergen_base |
mtgn_3387462_Rb1Hg6 | Rb1 Hg6 | Rb2 Hg12 | I4/mmm | 139 | -0.000576 | 2025-12-14 14:43:08 | 1,064 | 4.252139 | 3.78668 | 3.951125 | 0.465459 | 0.164445 | 0.301013 | 0.465459 | -2.979606 | 0.87817 | 0.999622 | 0.986301 | -3.835637 | 0.002359 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.663841633131684, -0.0121752409596395, 2.9533716250626427], [2.8112731604233616, 5.841995541720752, 1.4625937577184014], [0.117581327379245, -0.0076400678108721, 6.6464048751623315]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.590005819490383, 0.0002696369957421173, 2.919896301517691], [2.784267753162596, 6.013295707161615, 1.4526141901100496], [0.007023336205148254, 1.3321794726706974e-05, 6.780133181467474]], "pbc": [true, true, true], "a... | 0.954698 | 0.999622 | [
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-0.0160... | [
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-0.013297... | 6 | 6 | 1.602154 | 1.083507 | 1.640646 | 1.127374 | mattergen | mattergen_base |
mtgn_3498166_K2Cr1F4 | K2 Cr1 F4 | K4 Cr2 F8 | C2/m | 12 | 0.017736 | 2025-12-14 15:11:33 | 1,064 | 1.542305 | 1.533298 | 1.535025 | 0.009007 | 0.001728 | 0.007279 | 0.009007 | -36.894345 | 0.001848 | 0.001304 | 0.001498 | -36.190701 | 0.012951 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9835850990404, -0.0256056120519805, 0.1260465253819952], [-0.1164403225840502, 5.302578890242504, -2.764118214321022], [0.0579626970649181, -0.0436611385523441, 5.991209946925131]], "pbc": [true, true, true], "a": 3.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9621729304324296, -0.055069244194428255, 0.17042281016065616], [-0.17959202193839552, 5.419571120261007, -2.9003992795039375], [0.11781725300600115, -0.11108857107649896, 6.1579225113036244]], "pbc": [true, true, true... | 0.00155 | 0.001848 | [
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0.08366318044449614,
-0.1... | [
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-0.1... | 6 | 6 | 0.084349 | -0.003642 | 0.087859 | -0.002656 | mattergen | mattergen_base |
mtgn_3482265_Ba2Fe1O4 | Ba2 Fe1 O4 | Ba4 Fe2 O8 | Amm2 | 38 | 0.011033 | 2025-12-14 15:11:35 | 1,064 | 1.804775 | 2.471022 | 2.515734 | 0.666247 | 0.044712 | 0.710959 | 0.710959 | -46.409395 | 1.116787 | 0.165984 | 0.154011 | -43.403179 | 0.008369 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6739397794797615, 0.0008817298294075, 1.7103920892e-05], [-0.0003926561713686, 5.962936146340356, -0.6847679727152012], [0.0008467912572165, 0.0515899622155492, 6.001607872173262]], "pbc": [true, true, true], "a": 3.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.721831271456564, 0.0005728325075065189, -0.00024904391787289705], [-0.0008638382140456688, 6.015564162359648, -0.7085909142054655], [0.0004213325624842348, 0.03433668515467502, 6.056193728436257]], "pbc": [true, true,... | 0.478927 | 1.116787 | [
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-0.06... | [
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... | 6 | 6 | 0.362194 | 0.17067 | 0.348326 | 0.144782 | mattergen | mattergen_base |
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